4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide

C23H20ClN7O3 — CID 44763374

IUPAC4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide
SMILESNc1cc(-c2cccc(Cl)c2)nn1-c1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C23H20ClN7O3/c24-17-3-1-2-16(12-17)20-13-21(25)30(29-20)18-6-4-15(5-7-18)23(32)27-11-10-26-22-9-8-19(14-28-22)31(33)34/h1-9,12-14H,10-11,25H2,(H,26,28)(H,27,32)
InChIKeyLJZGALDUJDENDH-UHFFFAOYSA-N
MW477.91 g/mol
LogP3.92
Rot. Bonds8

About 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide

4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide (PubChem CID 44763374) has the molecular formula C23H20ClN7O3 and a molecular weight of 477.91 g/mol. Its IUPAC name is 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide
PubChem CID44763374
Molecular FormulaC23H20ClN7O3
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide
SMILESNc1cc(-c2cccc(Cl)c2)nn1-c1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C23H20ClN7O3/c24-17-3-1-2-16(12-17)20-13-21(25)30(29-20)18-6-4-15(5-7-18)23(32)27-11-10-26-22-9-8-19(14-28-22)31(33)34/h1-9,12-14H,10-11,25H2,(H,26,28)(H,27,32)
InChIKeyLJZGALDUJDENDH-UHFFFAOYSA-N
XLogP3.92
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-Chloro-4-(5-methylpyrazol-1-yl)phenyl]-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
CID 9801970
[2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)-phenyl]-(6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-methanone
CID 9888109
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
(3-Chloro-4-fluorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10622421
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-chlorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720112
N-(2-aminoethyl)-5-(2,4-dichloro-5-(pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497050
5-(4-Chlorophenyl)-4-methyl-1-(pyridin-2-yl)-N-(4-methylcyclohexyl)-1H-pyrazole-3-carboxamide (12j)
CID 129010780
(3,5-Dichlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 11797540
3-nitro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24982429
5-[(2-chloro-5-pyridin-2-ylbenzoyl)amino]-N,N-dimethyl-1-phenylpyrazole-3-carboxamide
CID 155533969
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(5-methyl-2-pyridinyl)benzamide
CID 118146794
6-[5-({[2-chloro-4-(trifluoromethyl)phenyl] carbonyl}amino)-1-phenyl-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 118392807

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide?
The IUPAC name of 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide (CID 44763374) is 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide?
The canonical SMILES for 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide is Nc1cc(-c2cccc(Cl)c2)nn1-c1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide?
The InChIKey is LJZGALDUJDENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3/c24-17-3-1-2-16(12-17)20-13-21(25)30(29-20)18-6-4-15(5-7-18)23(32)27-11-10-26-22-9-8-19(14-28-22)31(33)34/h1-9,12-14H,10-11,25H2,(H,26,28)(H,27,32).
What are the key properties of 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide?
4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide has a molecular weight of 477.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(3-chlorophenyl)pyrazol-1-yl]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]benzamide is sourced from PubChem (CID 44763374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).